Material:

Ti2(FeCo)3

ID:

MMD-708

Explore database:

Compounds with the same formula: Ti2(FeCo)3 (9 entries found)
Compounds with the same elements: Ti-Fe-Co (10 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Ti2(FeCo)3

The number of formula units per unit cell

3

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

20

Structure search

AGA search

Lattice parameters:

a (Å)

4.7400

b (Å)

4.7407

c (Å)

15.4500

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

300.663

Density (g/cm3)

7.291

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-215.8 meV/atom

Formation energy above hull

132.5 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Ti2(FeCo)3

9 entries found

Compounds with the same elements: Ti-Fe-Co

10 entries found

Binary compounds in Ti-Fe system

4 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Fe-Co system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

22.83 μB/cell

Averaged magnetic moment

0.95 μB/atom

Magnetic polarization, Js = μ0Ms

0.89 T (= 708.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 1a 0.001271 -0.001269 0.126102 2.00 . .
2 Fe 1a 0.001062 -0.001060 0.873855 2.00 . .
3 Fe 1a 0.003508 -0.003509 0.621908 1.80 . .
4 Fe 1a 0.003715 -0.003716 0.378363 1.87 . .
5 Fe 1a 0.165516 0.834480 0.499821 1.61 . .
6 Fe 1a 0.336090 0.663912 0.851769 2.64 . .
7 Fe 1a 0.171357 0.828645 0.000558 1.91 . .
8 Fe 2b 0.171451 0.338219 0.000420 1.91 . .
9 Fe 2b 0.661783 0.828550 0.000420 1.91 . .
10 Co 1a 0.831485 0.168507 0.749568 1.04 . .
11 Co 2b 0.831213 0.664632 0.749356 1.05 . .
12 Co 2b 0.335368 0.168795 0.749356 1.05 . .
13 Co 1a 0.831770 0.168221 0.250339 1.02 . .
14 Co 2b 0.831369 0.664516 0.250458 1.04 . .
15 Co 2b 0.335484 0.168640 0.250458 1.04 . .
16 Co 1a 0.336969 0.663030 0.146392 1.69 . .
17 Co 2b 0.164266 0.348532 0.500183 0.97 . .
18 Co 2b 0.651466 0.835734 0.500183 0.97 . .
19 Ti 1a 0.332936 0.667063 0.324983 -0.46 . .
20 Ti 1a 0.332213 0.667788 0.673158 -0.45 . .
21 Ti 1a 0.666191 0.333808 0.593747 -0.52 . .
22 Ti 1a 0.666500 0.333498 0.406166 -0.51 . .
23 Ti 1a 0.668202 0.331799 0.899776 -0.54 . .
24 Ti 1a 0.668817 0.331184 0.102657 -0.50 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Fe 1a 2 Fe 1a 3.90 .
1 Fe 1a 3 Fe 1a 7.66 .
1 Fe 1a 4 Fe 1a 3.90 .
1 Fe 1a 5 Fe 1a 5.93 .
1 Fe 1a 6 Fe 1a 5.04 .
1 Fe 1a 7 Fe 1a 2.39 .
1 Fe 1a 8 Fe 2b 2.39 .
1 Fe 1a 9 Fe 2b 2.39 .
1 Fe 1a 10 Co 1a 5.98 .
1 Fe 1a 11 Co 2b 5.98 .
1 Fe 1a 12 Co 2b 5.98 .
1 Fe 1a 13 Co 1a 2.37 .
1 Fe 1a 14 Co 2b 2.36 .
1 Fe 1a 15 Co 2b 2.36 .
1 Fe 1a 16 Co 1a 2.74 .
1 Fe 1a 17 Co 2b 5.96 .
1 Fe 1a 18 Co 2b 5.96 .
1 Fe 1a 19 Ti 1a 4.11 .
1 Fe 1a 20 Ti 1a 7.51 .
1 Fe 1a 21 Ti 1a 7.72 .
1 Fe 1a 22 Ti 1a 5.12 .
1 Fe 1a 23 Ti 1a 4.44 .
1 Fe 1a 24 Ti 1a 2.75 .
2 Fe 1a 3 Fe 1a 3.89 .
2 Fe 1a 4 Fe 1a 7.66 .
2 Fe 1a 5 Fe 1a 5.93 .
2 Fe 1a 6 Fe 1a 2.75 .
2 Fe 1a 7 Fe 1a 2.41 .
2 Fe 1a 8 Fe 2b 2.40 .
2 Fe 1a 9 Fe 2b 2.40 .
2 Fe 1a 10 Co 1a 2.37 .
2 Fe 1a 11 Co 2b 2.36 .
2 Fe 1a 12 Co 2b 2.36 .
2 Fe 1a 13 Co 1a 5.98 .
2 Fe 1a 14 Co 2b 5.98 .
2 Fe 1a 15 Co 2b 5.98 .
2 Fe 1a 16 Co 1a 5.02 .
2 Fe 1a 17 Co 2b 5.95 .
2 Fe 1a 18 Co 2b 5.95 .
2 Fe 1a 19 Ti 1a 7.48 .
2 Fe 1a 20 Ti 1a 4.12 .
2 Fe 1a 21 Ti 1a 5.12 .
2 Fe 1a 22 Ti 1a 7.72 .
2 Fe 1a 23 Ti 1a 2.76 .
2 Fe 1a 24 Ti 1a 4.47 .
3 Fe 1a 4 Fe 1a 3.76 .
3 Fe 1a 5 Fe 1a 2.31 .
3 Fe 1a 6 Fe 1a 4.48 .
3 Fe 1a 7 Fe 1a 6.01 .
3 Fe 1a 8 Fe 2b 6.01 .
3 Fe 1a 9 Fe 2b 6.01 .
3 Fe 1a 10 Co 1a 2.43 .
3 Fe 1a 11 Co 2b 2.39 .
3 Fe 1a 12 Co 2b 2.39 .
3 Fe 1a 13 Co 1a 5.91 .
3 Fe 1a 14 Co 2b 5.90 .
3 Fe 1a 15 Co 2b 5.90 .
3 Fe 1a 16 Co 1a 7.84 .
3 Fe 1a 17 Co 2b 2.37 .
3 Fe 1a 18 Co 2b 2.37 .
3 Fe 1a 19 Ti 1a 5.33 .
3 Fe 1a 20 Ti 1a 2.81 .
3 Fe 1a 21 Ti 1a 2.76 .
3 Fe 1a 22 Ti 1a 4.30 .
3 Fe 1a 23 Ti 1a 5.09 .
3 Fe 1a 24 Ti 1a 7.91 .
4 Fe 1a 5 Fe 1a 2.30 .
4 Fe 1a 6 Fe 1a 7.81 .
4 Fe 1a 7 Fe 1a 6.00 .
4 Fe 1a 8 Fe 2b 6.01 .
4 Fe 1a 9 Fe 2b 6.01 .
4 Fe 1a 10 Co 1a 5.91 .
4 Fe 1a 11 Co 2b 5.89 .
4 Fe 1a 12 Co 2b 5.89 .
4 Fe 1a 13 Co 1a 2.43 .
4 Fe 1a 14 Co 2b 2.40 .
4 Fe 1a 15 Co 2b 2.40 .
4 Fe 1a 16 Co 1a 4.51 .
4 Fe 1a 17 Co 2b 2.37 .
4 Fe 1a 18 Co 2b 2.37 .
4 Fe 1a 19 Ti 1a 2.83 .
4 Fe 1a 20 Ti 1a 5.29 .
4 Fe 1a 21 Ti 1a 4.30 .
4 Fe 1a 22 Ti 1a 2.75 .
4 Fe 1a 23 Ti 1a 7.88 .
4 Fe 1a 24 Ti 1a 5.06 .
5 Fe 1a 6 Fe 1a 5.62 .
5 Fe 1a 7 Fe 1a 7.71 .
5 Fe 1a 8 Fe 2b 8.07 .
5 Fe 1a 9 Fe 2b 8.07 .
5 Fe 1a 10 Co 1a 4.73 .
5 Fe 1a 11 Co 2b 4.09 .
5 Fe 1a 12 Co 2b 4.09 .
5 Fe 1a 13 Co 1a 4.73 .
5 Fe 1a 14 Co 2b 4.09 .
5 Fe 1a 15 Co 2b 4.09 .
5 Fe 1a 16 Co 1a 5.64 .
5 Fe 1a 17 Co 2b 2.30 .
5 Fe 1a 18 Co 2b 2.30 .
5 Fe 1a 19 Ti 1a 3.03 .
5 Fe 1a 20 Ti 1a 3.01 .
5 Fe 1a 21 Ti 1a 2.78 .
5 Fe 1a 22 Ti 1a 2.78 .
5 Fe 1a 23 Ti 1a 6.62 .
5 Fe 1a 24 Ti 1a 6.58 .
6 Fe 1a 7 Fe 1a 2.67 .
6 Fe 1a 8 Fe 2b 2.66 .
6 Fe 1a 9 Fe 2b 2.66 .
6 Fe 1a 10 Co 1a 2.85 .
6 Fe 1a 11 Co 2b 2.83 .
6 Fe 1a 12 Co 2b 2.83 .
6 Fe 1a 13 Co 1a 6.60 .
6 Fe 1a 14 Co 2b 6.59 .
6 Fe 1a 15 Co 2b 6.59 .
6 Fe 1a 16 Co 1a 4.55 .
6 Fe 1a 17 Co 2b 5.58 .
6 Fe 1a 18 Co 2b 5.58 .
6 Fe 1a 19 Ti 1a 7.31 .
6 Fe 1a 20 Ti 1a 2.76 .
6 Fe 1a 21 Ti 1a 4.82 .
6 Fe 1a 22 Ti 1a 7.40 .
6 Fe 1a 23 Ti 1a 2.83 .
6 Fe 1a 24 Ti 1a 4.74 .
7 Fe 1a 8 Fe 2b 2.33 .
7 Fe 1a 9 Fe 2b 2.32 .
7 Fe 1a 10 Co 1a 4.73 .
7 Fe 1a 11 Co 2b 4.12 .
7 Fe 1a 12 Co 2b 4.12 .
7 Fe 1a 13 Co 1a 4.72 .
7 Fe 1a 14 Co 2b 4.11 .
7 Fe 1a 15 Co 2b 4.11 .
7 Fe 1a 16 Co 1a 2.63 .
7 Fe 1a 17 Co 2b 8.04 .
7 Fe 1a 18 Co 2b 8.04 .
7 Fe 1a 19 Ti 1a 5.18 .
7 Fe 1a 20 Ti 1a 5.23 .
7 Fe 1a 21 Ti 1a 6.72 .
7 Fe 1a 22 Ti 1a 6.70 .
7 Fe 1a 23 Ti 1a 2.84 .
7 Fe 1a 24 Ti 1a 2.85 .
8 Fe 2b 9 Fe 2b 2.32 .
8 Fe 2b 10 Co 1a 4.12 .
8 Fe 2b 11 Co 2b 4.73 .
8 Fe 2b 12 Co 2b 4.11 .
8 Fe 2b 13 Co 1a 4.11 .
8 Fe 2b 14 Co 2b 4.72 .
8 Fe 2b 15 Co 2b 4.10 .
8 Fe 2b 16 Co 1a 2.62 .
8 Fe 2b 17 Co 2b 7.72 .
8 Fe 2b 18 Co 2b 8.06 .
8 Fe 2b 19 Ti 1a 5.19 .
8 Fe 2b 20 Ti 1a 5.23 .
8 Fe 2b 21 Ti 1a 6.71 .
8 Fe 2b 22 Ti 1a 6.70 .
8 Fe 2b 23 Ti 1a 2.83 .
8 Fe 2b 24 Ti 1a 2.84 .
9 Fe 2b 10 Co 1a 4.12 .
9 Fe 2b 11 Co 2b 4.11 .
9 Fe 2b 12 Co 2b 4.73 .
9 Fe 2b 13 Co 1a 4.11 .
9 Fe 2b 14 Co 2b 4.10 .
9 Fe 2b 15 Co 2b 4.72 .
9 Fe 2b 16 Co 1a 2.62 .
9 Fe 2b 17 Co 2b 8.06 .
9 Fe 2b 18 Co 2b 7.72 .
9 Fe 2b 19 Ti 1a 5.19 .
9 Fe 2b 20 Ti 1a 5.23 .
9 Fe 2b 21 Ti 1a 6.71 .
9 Fe 2b 22 Ti 1a 6.70 .
9 Fe 2b 23 Ti 1a 2.83 .
9 Fe 2b 24 Ti 1a 2.85 .
10 Co 1a 11 Co 2b 2.35 .
10 Co 1a 12 Co 2b 2.35 .
10 Co 1a 13 Co 1a 7.71 .
10 Co 1a 14 Co 2b 8.06 .
10 Co 1a 15 Co 2b 8.06 .
10 Co 1a 16 Co 1a 6.57 .
10 Co 1a 17 Co 2b 4.09 .
10 Co 1a 18 Co 2b 4.09 .
10 Co 1a 19 Ti 1a 6.97 .
10 Co 1a 20 Ti 1a 2.65 .
10 Co 1a 21 Ti 1a 2.76 .
10 Co 1a 22 Ti 1a 5.48 .
10 Co 1a 23 Ti 1a 2.68 .
10 Co 1a 24 Ti 1a 5.62 .
11 Co 2b 12 Co 2b 2.35 .
11 Co 2b 13 Co 1a 8.06 .
11 Co 2b 14 Co 2b 7.71 .
11 Co 2b 15 Co 2b 8.06 .
11 Co 2b 16 Co 1a 6.56 .
11 Co 2b 17 Co 2b 4.68 .
11 Co 2b 18 Co 2b 4.11 .
11 Co 2b 19 Ti 1a 6.97 .
11 Co 2b 20 Ti 1a 2.64 .
11 Co 2b 21 Ti 1a 2.76 .
11 Co 2b 22 Ti 1a 5.47 .
11 Co 2b 23 Ti 1a 2.70 .
11 Co 2b 24 Ti 1a 5.63 .
12 Co 2b 13 Co 1a 8.06 .
12 Co 2b 14 Co 2b 8.06 .
12 Co 2b 15 Co 2b 7.71 .
12 Co 2b 16 Co 1a 6.57 .
12 Co 2b 17 Co 2b 4.11 .
12 Co 2b 18 Co 2b 4.68 .
12 Co 2b 19 Ti 1a 6.97 .
12 Co 2b 20 Ti 1a 2.64 .
12 Co 2b 21 Ti 1a 2.76 .
12 Co 2b 22 Ti 1a 5.47 .
12 Co 2b 23 Ti 1a 2.70 .
12 Co 2b 24 Ti 1a 5.63 .
13 Co 1a 14 Co 2b 2.35 .
13 Co 1a 15 Co 2b 2.35 .
13 Co 1a 16 Co 1a 2.86 .
13 Co 1a 17 Co 2b 4.09 .
13 Co 1a 18 Co 2b 4.09 .
13 Co 1a 19 Ti 1a 2.64 .
13 Co 1a 20 Ti 1a 6.95 .
13 Co 1a 21 Ti 1a 5.48 .
13 Co 1a 22 Ti 1a 2.76 .
13 Co 1a 23 Ti 1a 5.58 .
13 Co 1a 24 Ti 1a 2.65 .
14 Co 2b 15 Co 2b 2.35 .
14 Co 2b 16 Co 1a 2.84 .
14 Co 2b 17 Co 2b 4.69 .
14 Co 2b 18 Co 2b 4.12 .
14 Co 2b 19 Ti 1a 2.63 .
14 Co 2b 20 Ti 1a 6.95 .
14 Co 2b 21 Ti 1a 5.47 .
14 Co 2b 22 Ti 1a 2.76 .
14 Co 2b 23 Ti 1a 5.59 .
14 Co 2b 24 Ti 1a 2.66 .
15 Co 2b 16 Co 1a 2.84 .
15 Co 2b 17 Co 2b 4.12 .
15 Co 2b 18 Co 2b 4.69 .
15 Co 2b 19 Ti 1a 2.63 .
15 Co 2b 20 Ti 1a 6.95 .
15 Co 2b 21 Ti 1a 5.47 .
15 Co 2b 22 Ti 1a 2.76 .
15 Co 2b 23 Ti 1a 5.59 .
15 Co 2b 24 Ti 1a 2.66 .
16 Co 1a 17 Co 2b 5.62 .
16 Co 1a 18 Co 2b 5.62 .
16 Co 1a 19 Ti 1a 2.76 .
16 Co 1a 20 Ti 1a 7.31 .
16 Co 1a 21 Ti 1a 7.42 .
16 Co 1a 22 Ti 1a 4.84 .
16 Co 1a 23 Ti 1a 4.68 .
16 Co 1a 24 Ti 1a 2.81 .
17 Co 2b 18 Co 2b 2.31 .
17 Co 2b 19 Ti 1a 3.01 .
17 Co 2b 20 Ti 1a 2.98 .
17 Co 2b 21 Ti 1a 2.74 .
17 Co 2b 22 Ti 1a 2.74 .
17 Co 2b 23 Ti 1a 6.59 .
17 Co 2b 24 Ti 1a 6.56 .
18 Co 2b 19 Ti 1a 3.01 .
18 Co 2b 20 Ti 1a 2.98 .
18 Co 2b 21 Ti 1a 2.74 .
18 Co 2b 22 Ti 1a 2.74 .
18 Co 2b 23 Ti 1a 6.59 .
18 Co 2b 24 Ti 1a 6.56 .
19 Ti 1a 20 Ti 1a 5.38 .
19 Ti 1a 21 Ti 1a 4.97 .
19 Ti 1a 22 Ti 1a 3.01 .
19 Ti 1a 23 Ti 1a 7.11 .
19 Ti 1a 24 Ti 1a 4.39 .
20 Ti 1a 21 Ti 1a 3.00 .
20 Ti 1a 22 Ti 1a 4.95 .
20 Ti 1a 23 Ti 1a 4.44 .
20 Ti 1a 24 Ti 1a 7.17 .
21 Ti 1a 22 Ti 1a 2.90 .
21 Ti 1a 23 Ti 1a 4.73 .
21 Ti 1a 24 Ti 1a 7.59 .
22 Ti 1a 23 Ti 1a 7.63 .
22 Ti 1a 24 Ti 1a 4.69 .
23 Ti 1a 24 Ti 1a 3.13 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

J. Phys. D: Appl. Phys. 49, 175002 (2016). DOI: 10.1088/0022-3727/49/17/175002
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